4-methylbenzenesulfonimidic acid

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10), and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)S(=O)(=O)N, and by the IUPAC name[cheminf_000107]: 4-methylbenzenesulfonamide.

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-53888

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本数据集所描述的是一种与分子[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。

该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)，以及规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：Cc1ccc(cc1)S(=O)(=O)N，同时其IUPAC名称（IUPAC name）[cheminf_000107]为4-甲基苯磺酰胺。

该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其可通过规范SMILES描述符[cheminf_000007]表征：

该物理化学实体[CHEBI_24431]在科研数据仓储chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本标识符为：CRS-53888。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：
沸点描述符（Boiling point descriptor）[CHEMINF_000257]：
折射率描述符（Refractive index descriptor）[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下分析表征实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000596 | 极化转移无畸变增强谱（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000596 | 极化转移无畸变增强谱（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, 13C NMR）
CHMO:0000599 | 相关光谱法（correlation spectroscopy, COSY）
CHMO:0001148 | 1H-13C异核多键相关谱（1H--13C heteronuclear multiple bond coherence, 13C-1H HMBC）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H--13C heteronuclear single quantum coherence, 1H-13C HSQC）

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，对应的样本标识符为：

本次描述所使用的本体包括：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（用于描述化学实体的信息实体）
CHMO：化学方法本体
OBI：生物医学调查本体（Ontology for Biomedical Investigations）